[1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium

C15H14ClNO5P+ — CID 175129582

IUPAC[1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium
SMILESCC(C(=O)O)N(Oc1ccccc1)[P+](=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClNO5P/c1-11(15(18)19)17(21-13-5-3-2-4-6-13)23(20)22-14-9-7-12(16)8-10-14/h2-11H,1H3/p+1
InChIKeyMJGKONZNAWUJJL-UHFFFAOYSA-O
MW354.71 g/mol
LogP4.15
Rot. Bonds7

About [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium

[1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium (PubChem CID 175129582) has the molecular formula C15H14ClNO5P+ and a molecular weight of 354.71 g/mol. Its IUPAC name is [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium.

Molecular Properties

Compound Name[1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium
PubChem CID175129582
Molecular FormulaC15H14ClNO5P+
Molecular Weight354.71 g/mol
Exact Mass354.03
IUPAC Name[1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium
SMILESCC(C(=O)O)N(Oc1ccccc1)[P+](=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClNO5P/c1-11(15(18)19)17(21-13-5-3-2-4-6-13)23(20)22-14-9-7-12(16)8-10-14/h2-11H,1H3/p+1
InChIKeyMJGKONZNAWUJJL-UHFFFAOYSA-O
XLogP4.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.71
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

chloro-[(1-methoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
CID 87166920
(2S)-2-(5-chloro-N-methyl-2-phenoxyanilino)propanoic acid
CID 100522260
3-[1-(4-chlorophenoxy)ethyl]-1-methyl-1-phenylurea
CID 108879857
(2S,3R)-2-(4-chloro-N-(4-chlorophenoxy)anilino)-3-hydroxybutanoic acid
CID 172833288
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 1241970
2-carboxypropyl-oxo-phenoxyphosphanium
CID 57039771
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
2-(4-chlorophenoxy)-N-phenylpropanamide
CID 4943865
(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(dimethylamino)propanoic acid
CID 100554122
2-(4-chlorophenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 133241354
3-[1-(4-chlorophenoxy)ethyl]-1-ethyl-1-phenylurea
CID 108879841

Frequently Asked Questions

What is the IUPAC name of [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium?
The IUPAC name of [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium (CID 175129582) is [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium.
What is the SMILES notation for [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium?
The canonical SMILES for [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium is CC(C(=O)O)N(Oc1ccccc1)[P+](=O)Oc1ccc(Cl)cc1.
What is the InChIKey of [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium?
The InChIKey is MJGKONZNAWUJJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13ClNO5P/c1-11(15(18)19)17(21-13-5-3-2-4-6-13)23(20)22-14-9-7-12(16)8-10-14/h2-11H,1H3/p+1.
What are the key properties of [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium?
[1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium has a molecular weight of 354.71 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxyethyl(phenoxy)amino]-(4-chlorophenoxy)-oxophosphanium is sourced from PubChem (CID 175129582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).